3-(furan-2-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase编号: 440086
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: c12C(N(C(=O)CCc3occc3)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1ccco1
• InChI: InChI=1S/C24H23N3O2/c1-16-6-4-10-21(25-16)24-23-19(18-8-2-3-9-20(18)26-23)13-14-27(24)22(28)12-11-17-7-5-15-29-17/h2-10,15,24,26H,11-14H2,1H3
• InChIKey: MMPHSRDTOABDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• 别名: 2-[3-(2-furyl)propanoyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1441765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2868674
• LogD (pH = 7.4): 3.3146687
• Log P: 3.3150353
• 摩尔折射率: 111.2836 cm^3
• 极化性: 43.98407 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.08
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4